Compound Detail
CHEMBL89861
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O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
Basic Information
| ChEMBL ID | CHEMBL89861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXFUZKSHNBGMLG-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
615.1
MW (Da)
4.60
ALogP
8
HBA
2
HBD
120.7
PSA (Ų)
0.17
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.58
EC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.58 | 7.58 | 26.0 | 2 |
| ScN2a CHEMBL613872 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 26.0 | nM | 7.58 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1 | 12182868 |
| Plasmodium falciparum | IC50 | = | 26.0 | nM | 7.58 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1 | 16913719 |
| ScN2a | EC50 | = | 80.0 | nM | 7.1 | Inhibition of scrapie prion formation in mouse ScN2a cell line relative to contr... | 16913719 |
| MRC5 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity tests were performed on a human diploid embryonic lung cell line (M... | 12182868 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913719 | 10.1021/jm0602763 | ScN2a | 4 |
| 12182868 | 10.1016/s0960-894x(02)00475-4 | Plasmodium falciparum | 2 |
| 16913719 | 10.1021/jm0602763 | MRC5 | 2 |
| 12182868 | 10.1016/s0960-894x(02)00475-4 | MRC5 | 1 |
| 16913719 | 10.1021/jm0602763 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine